1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]

C21H18F3N3O — CID 90350286

IUPAC1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFC(F)(F)c1nc(N2CCC3(CC2)OCc2ccccc23)c2ccccc2n1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)19-25-17-8-4-2-6-15(17)18(26-19)27-11-9-20(10-12-27)16-7-3-1-5-14(16)13-28-20/h1-8H,9-13H2
InChIKeyGAUBJUHTSUNPOC-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.67
Rot. Bonds1

About 1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 90350286) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID90350286
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFC(F)(F)c1nc(N2CCC3(CC2)OCc2ccccc23)c2ccccc2n1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)19-25-17-8-4-2-6-15(17)18(26-19)27-11-9-20(10-12-27)16-7-3-1-5-14(16)13-28-20/h1-8H,9-13H2
InChIKeyGAUBJUHTSUNPOC-UHFFFAOYSA-N
XLogP4.67
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 90350286) is 1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine] is FC(F)(F)c1nc(N2CCC3(CC2)OCc2ccccc23)c2ccccc2n1.
What is the InChIKey of 1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is GAUBJUHTSUNPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c22-21(23,24)19-25-17-8-4-2-6-15(17)18(26-19)27-11-9-20(10-12-27)16-7-3-1-5-14(16)13-28-20/h1-8H,9-13H2.
What are the key properties of 1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 385.39 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(trifluoromethyl)quinazolin-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 90350286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).